About 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid
5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid (PubChem CID 141251911) has the molecular formula C41H44O4
and a molecular weight of 600.80 g/mol. Its IUPAC name is 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid.
Molecular Properties
| Compound Name | 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid |
|---|
| PubChem CID | 141251911 |
|---|
| Molecular Formula | C41H44O4 |
|---|
| Molecular Weight | 600.80 g/mol |
|---|
| Exact Mass | 600.32 |
|---|
| IUPAC Name | 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid |
|---|
| SMILES | CC(C)(c1ccc(C#CC23CC4CC(CC(C4)C2)C3)cc1C(=O)O)c1ccc(C#CC23CC4CC(CC(C4)C2)C3)cc1C(=O)O |
|---|
| InChI | InChI=1S/C41H44O4/c1-39(2,35-5-3-25(17-33(35)37(42)43)7-9-40-19-27-11-28(20-40)13-29(12-27)21-40)36-6-4-26(18-34(36)38(44)45)8-10-41-22-30-14-31(23-41)16-32(15-30)24-41/h3-6,17-18,27-32H,11-16,19-24H2,1-2H3,(H,42,43)(H,44,45) |
|---|
| InChIKey | IBXLULUFGHGXBX-UHFFFAOYSA-N |
|---|
| XLogP | 8.54 |
|---|
| TPSA | 74.60 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 600.80 |
| LogP ≤ 5 | 8.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid?
The IUPAC name of 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid (CID 141251911) is 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid.
What is the SMILES notation for 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid?
The canonical SMILES for 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid is CC(C)(c1ccc(C#CC23CC4CC(CC(C4)C2)C3)cc1C(=O)O)c1ccc(C#CC23CC4CC(CC(C4)C2)C3)cc1C(=O)O.
What is the InChIKey of 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid?
The InChIKey is IBXLULUFGHGXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44O4/c1-39(2,35-5-3-25(17-33(35)37(42)43)7-9-40-19-27-11-28(20-40)13-29(12-27)21-40)36-6-4-26(18-34(36)38(44)45)8-10-41-22-30-14-31(23-41)16-32(15-30)24-41/h3-6,17-18,27-32H,11-16,19-24H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid?
5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid has a molecular weight of 600.80 g/mol, XLogP of 8.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid is sourced from PubChem (CID 141251911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).